3-[(3aS,4S,6S,6aS)-6-(chloromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]benzamide

C15H18ClNO4 — CID 10614987

IUPAC3-[(3aS,4S,6S,6aS)-6-(chloromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]benzamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CCl)O[C@H]2c1cccc(C(N)=O)c1
InChIInChI=1S/C15H18ClNO4/c1-15(2)20-12-10(7-16)19-11(13(12)21-15)8-4-3-5-9(6-8)14(17)18/h3-6,10-13H,7H2,1-2H3,(H2,17,18)/t10-,11+,12-,13+/m1/s1
InChIKeyQLMRTAJSCBTGRZ-XQHKEYJVSA-N
MW311.77 g/mol
LogP1.98
Rot. Bonds3

About 3-[(3aS,4S,6S,6aS)-6-(chloromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]benzamide

3-[(3aS,4S,6S,6aS)-6-(chloromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]benzamide (PubChem CID 10614987) has the molecular formula C15H18ClNO4 and a molecular weight of 311.77 g/mol. Its IUPAC name is 3-[(3aS,4S,6S,6aS)-6-(chloromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]benzamide.

Molecular Properties

Compound Name3-[(3aS,4S,6S,6aS)-6-(chloromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]benzamide
PubChem CID10614987
Molecular FormulaC15H18ClNO4
Molecular Weight311.77 g/mol
Exact Mass311.09
IUPAC Name3-[(3aS,4S,6S,6aS)-6-(chloromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]benzamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CCl)O[C@H]2c1cccc(C(N)=O)c1
InChIInChI=1S/C15H18ClNO4/c1-15(2)20-12-10(7-16)19-11(13(12)21-15)8-4-3-5-9(6-8)14(17)18/h3-6,10-13H,7H2,1-2H3,(H2,17,18)/t10-,11+,12-,13+/m1/s1
InChIKeyQLMRTAJSCBTGRZ-XQHKEYJVSA-N
XLogP1.98
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,4S,6S,6aS)-6-(chloromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]benzamide?
The IUPAC name of 3-[(3aS,4S,6S,6aS)-6-(chloromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]benzamide (CID 10614987) is 3-[(3aS,4S,6S,6aS)-6-(chloromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]benzamide.
What is the SMILES notation for 3-[(3aS,4S,6S,6aS)-6-(chloromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]benzamide?
The canonical SMILES for 3-[(3aS,4S,6S,6aS)-6-(chloromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]benzamide is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CCl)O[C@H]2c1cccc(C(N)=O)c1.
What is the InChIKey of 3-[(3aS,4S,6S,6aS)-6-(chloromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]benzamide?
The InChIKey is QLMRTAJSCBTGRZ-XQHKEYJVSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-15(2)20-12-10(7-16)19-11(13(12)21-15)8-4-3-5-9(6-8)14(17)18/h3-6,10-13H,7H2,1-2H3,(H2,17,18)/t10-,11+,12-,13+/m1/s1.
What are the key properties of 3-[(3aS,4S,6S,6aS)-6-(chloromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]benzamide?
3-[(3aS,4S,6S,6aS)-6-(chloromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]benzamide has a molecular weight of 311.77 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,4S,6S,6aS)-6-(chloromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]benzamide is sourced from PubChem (CID 10614987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).